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Sr5(PH)2

Alexandria ALEX

Alex-ID: agm006500530 · Space group: Ima2 (#46)

Basic Information

Formula
Sr5(PH)2
Alex-ID
agm006500530
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
492.58
ų
Cell a
11.3549
Å
Cell b
11.3549
Å
Cell c
11.3549
Å
α angle
145.03
°
β angle
143.83
°
γ angle
51.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5(PH)2
Sr
10.00 · 55.6%
P
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-0.7210
eV/atom
Corrected total energy
-64.4719
eV
Raw total energy
-64.4719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0710
eV
DOS at Fermi level
4.5990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_976_spg8

Decomposition

Sr2PH Sr

Computed at

2024-02-27 02:46:19

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006500530).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006500530
data_agm006500530
_cell_length_a     11.35486
_cell_length_b     11.35486
_cell_length_c     11.35486
_cell_angle_alpha  145.03378
_cell_angle_beta   143.82675
_cell_angle_gamma  51.19101
_cell_volume       492.58466
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.74197 0.69403 0.45954 1.00000
  Sr2 Sr 0.25803 0.71757 0.95206 1.00000
  Sr3 Sr 0.73449 0.19403 0.95206 1.00000
  Sr4 Sr 0.26551 0.21757 0.45954 1.00000
  Sr5 Sr 0.07321 0.15118 0.91944 1.00000
  Sr6 Sr 0.92679 0.84623 0.07797 1.00000
  Sr7 Sr 0.73174 0.65118 0.07797 1.00000
  Sr8 Sr 0.26826 0.34623 0.91944 1.00000
  Sr9 Sr 0.30841 0.71713 0.52554 1.00000
  Sr10 Sr 0.69159 0.21713 0.40872 1.00000
  P1 P 0.08141 0.54601 0.42910 1.00000
  P2 P 0.91859 0.34769 0.46461 1.00000
  P3 P 0.61691 0.04601 0.46461 1.00000
  P4 P 0.38309 0.84769 0.42910 1.00000
  H1 H 0.00000 0.95989 0.95989 1.00000
  H2 H 0.50000 0.45989 0.95989 1.00000
  H3 H 0.36983 0.35627 0.22610 1.00000
  H4 H 0.63017 0.85627 0.98643 1.00000
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